N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C25H22N2O5S — CID 159547077

About N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 159547077) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 159547077
• Molecular Formula: C25H22N2O5S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2ccnc(-c3csc4c(C)cccc34)c2O)cc1OC
• InChI: InChI=1S/C25H22N2O5S/c1-14-5-4-6-16-18(13-33-24(14)16)22-23(29)17(9-10-26-22)19(28)12-27-25(30)15-7-8-20(31-2)21(11-15)32-3/h4-11,13,29H,12H2,1-3H3,(H,27,30)
• InChIKey: DOXYCPIMNBROIA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 159547077) is N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2ccnc(-c3csc4c(C)cccc34)c2O)cc1OC.

What is the InChIKey of N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The InChIKey is DOXYCPIMNBROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-14-5-4-6-16-18(13-33-24(14)16)22-23(29)17(9-10-26-22)19(28)12-27-25(30)15-7-8-20(31-2)21(11-15)32-3/h4-11,13,29H,12H2,1-3H3,(H,27,30).

What are the key properties of N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 462.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-hydroxy-2-(7-methyl-1-benzothiophen-3-yl)-4-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 159547077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).